4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione

C14H16ClNOS2 — CID 15835364

IUPAC4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione
SMILESCCCCCOn1c(-c2ccc(Cl)cc2)csc1=S
InChIInChI=1S/C14H16ClNOS2/c1-2-3-4-9-17-16-13(10-19-14(16)18)11-5-7-12(15)8-6-11/h5-8,10H,2-4,9H2,1H3
InChIKeyRPOXEZXSFBKPBE-UHFFFAOYSA-N
MW313.88 g/mol
LogP5.22
Rot. Bonds6

About 4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione

4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione (PubChem CID 15835364) has the molecular formula C14H16ClNOS2 and a molecular weight of 313.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione
PubChem CID15835364
Molecular FormulaC14H16ClNOS2
Molecular Weight313.88 g/mol
Exact Mass313.04
IUPAC Name4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione
SMILESCCCCCOn1c(-c2ccc(Cl)cc2)csc1=S
InChIInChI=1S/C14H16ClNOS2/c1-2-3-4-9-17-16-13(10-19-14(16)18)11-5-7-12(15)8-6-11/h5-8,10H,2-4,9H2,1H3
InChIKeyRPOXEZXSFBKPBE-UHFFFAOYSA-N
XLogP5.22
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.88
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione
CID 71336552
(4-chlorophenyl)-(4-hexadecoxyphenyl)diazene
CID 102454986
1-chloro-4-methylbenzene;pentane
CID 142041532
4-O-(4-chlorophenyl) 1-O-pentyl (E)-but-2-enedioate
CID 91725256
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
(4-chlorophenoxy)-trihexylsilane
CID 532625
1-chloro-4-(7-hexoxyheptyl)benzene
CID 54103905
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
4-O-(4-chlorophenyl) 1-O-hexyl (E)-but-2-enedioate
CID 91728029
5-(4-chlorophenyl)-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012220
butoxy-(4-chlorophenoxy)-diethylsilane
CID 91733158

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione (CID 15835364) is 4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione is CCCCCOn1c(-c2ccc(Cl)cc2)csc1=S.
What is the InChIKey of 4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione?
The InChIKey is RPOXEZXSFBKPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNOS2/c1-2-3-4-9-17-16-13(10-19-14(16)18)11-5-7-12(15)8-6-11/h5-8,10H,2-4,9H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione?
4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione has a molecular weight of 313.88 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-pentoxy-1,3-thiazole-2-thione is sourced from PubChem (CID 15835364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).